(3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid

C29H33FNO6P — CID 57092209

IUPAC(3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid
SMILESCOP(=O)(C[C@@H](O)CC(=O)O)OCc1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1ccccc1-2
InChIInChI=1S/C29H33FNO6P/c1-18(2)28-25(16-37-38(35,36-3)17-22(32)15-26(33)34)27(20-11-13-21(30)14-12-20)24-10-6-8-19-7-4-5-9-23(19)29(24)31-28/h4-5,7,9,11-14,18,22,32H,6,8,10,15-17H2,1-3H3,(H,33,34)/t22-,38?/m0/s1
InChIKeyLVNWMUDFHZBNMW-CJAHMYNBSA-N
MW541.56 g/mol
LogP6.36
Rot. Bonds10

About (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid

(3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid (PubChem CID 57092209) has the molecular formula C29H33FNO6P and a molecular weight of 541.56 g/mol. Its IUPAC name is (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid
PubChem CID57092209
Molecular FormulaC29H33FNO6P
Molecular Weight541.56 g/mol
Exact Mass541.20
IUPAC Name(3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid
SMILESCOP(=O)(C[C@@H](O)CC(=O)O)OCc1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1ccccc1-2
InChIInChI=1S/C29H33FNO6P/c1-18(2)28-25(16-37-38(35,36-3)17-22(32)15-26(33)34)27(20-11-13-21(30)14-12-20)24-10-6-8-19-7-4-5-9-23(19)29(24)31-28/h4-5,7,9,11-14,18,22,32H,6,8,10,15-17H2,1-3H3,(H,33,34)/t22-,38?/m0/s1
InChIKeyLVNWMUDFHZBNMW-CJAHMYNBSA-N
XLogP6.36
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid (CID 57092209) is (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid is COP(=O)(C[C@@H](O)CC(=O)O)OCc1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1ccccc1-2.
What is the InChIKey of (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid?
The InChIKey is LVNWMUDFHZBNMW-CJAHMYNBSA-N. The full InChI is InChI=1S/C29H33FNO6P/c1-18(2)28-25(16-37-38(35,36-3)17-22(32)15-26(33)34)27(20-11-13-21(30)14-12-20)24-10-6-8-19-7-4-5-9-23(19)29(24)31-28/h4-5,7,9,11-14,18,22,32H,6,8,10,15-17H2,1-3H3,(H,33,34)/t22-,38?/m0/s1.
What are the key properties of (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid?
(3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid has a molecular weight of 541.56 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 57092209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).